18-Demethylparaensidimerin C
PubChem CID: 23642604
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| Compound Synonyms | 18-demethylparaensidimerin C, (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo(15.11.1.02,15.05,14.06,11.019,28.020,25)nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione, (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione, CHEMBL436835, 953393-39-0 |
|---|---|
| Topological Polar Surface Area | 67.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,15S,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C29H28N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWTOZAQFMDPSKK-LCAWQGBYSA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -4.572 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.307 |
| Compound Name | 18-Demethylparaensidimerin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.205 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.947885742857144 |
| Inchi | InChI=1S/C29H28N2O4/c1-28(2)23-17(21-24(34-28)15-9-5-7-11-19(15)30-26(21)32)13-29(3)14-18(23)22-25(35-29)16-10-6-8-12-20(16)31(4)27(22)33/h5-12,17-18,23H,13-14H2,1-4H3,(H,30,32)/t17-,18+,23-,29-/m1/s1 |
| Smiles | C[C@@]12C[C@H]3[C@H]([C@@H](C1)C4=C(O2)C5=CC=CC=C5N(C4=O)C)C(OC6=C3C(=O)NC7=CC=CC=C76)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients